ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate

C25H26N2O4S — CID 28694064

IUPACethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C25H26N2O4S/c1-5-31-25(30)21-17(4)22(23(29)26-19-12-11-15(2)13-16(19)3)32-24(21)27-20(28)14-18-9-7-6-8-10-18/h6-13H,5,14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyPECZRPOYKMLUQL-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.28
Rot. Bonds7

About ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (PubChem CID 28694064) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
PubChem CID28694064
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Nameethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C25H26N2O4S/c1-5-31-25(30)21-17(4)22(23(29)26-19-12-11-15(2)13-16(19)3)32-24(21)27-20(28)14-18-9-7-6-8-10-18/h6-13H,5,14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyPECZRPOYKMLUQL-UHFFFAOYSA-N
XLogP5.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 28694045
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323
ethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 28694085
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 26264996
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1087388
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 28694113
methyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1071074
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41099798
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate (CID 28694064) is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is PECZRPOYKMLUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-5-31-25(30)21-17(4)22(23(29)26-19-12-11-15(2)13-16(19)3)32-24(21)27-20(28)14-18-9-7-6-8-10-18/h6-13H,5,14H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 28694064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).